#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/35/7013542.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7013542
loop_
_publ_author_name
'Stéphanie M. Cornet'
'Keith B. Dillon'
'Christopher D. Entwistle'
'Mark A. Fox'
'Andrés E. Goeta'
'Helen P. Goodwin'
'Todd B. Marder'
'Amber L. Thompson'
_publ_section_title
;
 Synthesis and characterisation of some new boron compounds containing
 the 2,4,6-(CF3)3C6H2(fluoromes = Ar), 2,6-(CF3)2C6H3(fluoroxyl = Ar'),
 or 2,4-(CF3)2C6H3(Ar″) ligands
;
_journal_issue                   23
_journal_name_full               'Dalton Trans.'
_journal_page_first              4395
_journal_page_last               4405
_journal_paper_doi               10.1039/b309820f
_journal_year                    2003
_chemical_formula_moiety         'C24 H9 B1 F18'
_chemical_formula_sum            'C24 H9 B F18'
_chemical_formula_weight         650.1163
_chemical_melting_point          ?
_chemical_name_common
'Tris-(2,4,bis(trifluoromethyl)phenyl) borane'
_chemical_name_systematic
;
Tris-(2,4,bis(trifluoromethyl)phenyl) borane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.9440(10)
_cell_angle_beta                 108.3620(10)
_cell_angle_gamma                94.5490(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1795(7)
_cell_length_b                   11.0533(8)
_cell_length_c                   11.4719(8)
_cell_measurement_reflns_used    11514
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      1.86
_cell_volume                     1212.75(15)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SMART-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11514
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            clear_light_colourless
_exptl_crystal_density_diffrn    1.78
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0577P)²+0.8102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3840
_reflns_number_total             5131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309820f.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C24 H9 B1 F18'
_cod_database_code               7013542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3919(3) 0.2910(2) 0.2290(2) 0.0221(6) Uani 1 1 d . . .
C11 C 0.3306(2) 0.2454(2) 0.3303(2) 0.0208(5) Uani 1 1 d . . .
C12 C 0.3173(3) 0.1243(2) 0.3591(2) 0.0223(5) Uani 1 1 d . . .
C13 C 0.2634(3) 0.0948(2) 0.4514(2) 0.0251(5) Uani 1 1 d . . .
H13A H 0.2549 0.0142 0.4681 0.030 Uiso 1 1 calc R . .
C14 C 0.2221(3) 0.1860(2) 0.5188(2) 0.0258(5) Uani 1 1 d . . .
C15 C 0.2313(3) 0.3062(2) 0.4915(2) 0.0266(5) Uani 1 1 d . . .
H15A H 0.2029 0.3672 0.5361 0.032 Uiso 1 1 calc R . .
C16 C 0.2832(3) 0.3345(2) 0.3973(2) 0.0241(5) Uani 1 1 d . . .
H16A H 0.2865 0.4145 0.3782 0.029 Uiso 1 1 calc R . .
C17 C 0.3548(3) 0.0213(2) 0.2856(2) 0.0286(6) Uani 1 1 d . . .
F11 F 0.49128(19) 0.00809(16) 0.32430(16) 0.0468(5) Uani 1 1 d . . .
F12 F 0.2870(2) -0.08642(13) 0.28790(17) 0.0498(5) Uani 1 1 d . . .
F13 F 0.32269(16) 0.03840(13) 0.16502(13) 0.0325(4) Uani 1 1 d . . .
C18 C 0.1650(3) 0.1559(2) 0.6193(3) 0.0334(6) Uani 1 1 d . . .
F14 F 0.2400(3) 0.2129(2) 0.72813(17) 0.0804(8) Uani 1 1 d . . .
F15 F 0.0374(2) 0.1903(2) 0.6007(2) 0.0733(7) Uani 1 1 d . . .
F16 F 0.1502(3) 0.03748(16) 0.62863(19) 0.0653(6) Uani 1 1 d . . .
C21 C 0.2949(2) 0.3588(2) 0.1244(2) 0.0205(5) Uani 1 1 d . . .
C22 C 0.3200(3) 0.4782(2) 0.0957(2) 0.0231(5) Uani 1 1 d . . .
C23 C 0.2325(3) 0.5206(2) -0.0083(2) 0.0246(5) Uani 1 1 d . . .
H23A H 0.2497 0.6003 -0.0246 0.030 Uiso 1 1 calc R . .
C24 C 0.1197(2) 0.4443(2) -0.0877(2) 0.0220(5) Uani 1 1 d . . .
C25 C 0.0904(3) 0.3266(2) -0.0616(2) 0.0236(5) Uani 1 1 d . . .
H25A H 0.0144 0.2753 -0.1147 0.028 Uiso 1 1 calc R . .
C26 C 0.1765(3) 0.2865(2) 0.0452(2) 0.0234(5) Uani 1 1 d . . .
H26A H 0.1544 0.2091 0.0643 0.028 Uiso 1 1 calc R . .
C27 C 0.4426(3) 0.5621(2) 0.1791(2) 0.0312(6) Uani 1 1 d . . .
F21 F 0.5576(2) 0.5493(2) 0.1507(2) 0.0815(8) Uani 1 1 d . . .
F22 F 0.4246(2) 0.67920(15) 0.1746(2) 0.0684(7) Uani 1 1 d . . .
F23 F 0.4739(2) 0.54216(19) 0.29577(17) 0.0653(6) Uani 1 1 d . . .
C28 C 0.0307(3) 0.4880(2) -0.2044(2) 0.0268(5) Uani 1 1 d . . .
F24 F -0.09774(17) 0.42921(15) -0.24672(15) 0.0411(4) Uani 1 1 d . . .
F25 F 0.08576(18) 0.47457(17) -0.29583(14) 0.0436(4) Uani 1 1 d . . .
F26 F 0.01656(17) 0.60776(14) -0.18844(14) 0.0377(4) Uani 1 1 d . . .
C31 C 0.5332(3) 0.2563(2) 0.2121(2) 0.0221(5) Uani 1 1 d . . .
C32 C 0.6632(3) 0.2560(2) 0.3030(2) 0.0223(5) Uani 1 1 d . . .
C33 C 0.7734(3) 0.2081(2) 0.2759(2) 0.0232(5) Uani 1 1 d . . .
H33A H 0.8592 0.2112 0.3374 0.028 Uiso 1 1 calc R . .
C34 C 0.7553(2) 0.1554(2) 0.1566(2) 0.0223(5) Uani 1 1 d . . .
C35 C 0.6294(3) 0.1569(2) 0.0634(2) 0.0236(5) Uani 1 1 d . . .
H35A H 0.6176 0.1231 -0.0168 0.028 Uiso 1 1 calc R . .
C36 C 0.5215(3) 0.2087(2) 0.0903(2) 0.0238(5) Uani 1 1 d . . .
H36A H 0.4390 0.2123 0.0266 0.029 Uiso 1 1 calc R . .
C37 C 0.6926(3) 0.3088(2) 0.4354(2) 0.0284(6) Uani 1 1 d . . .
F31 F 0.81848(18) 0.3715(2) 0.48269(16) 0.0556(5) Uani 1 1 d . . .
F32 F 0.60415(17) 0.38686(15) 0.44953(15) 0.0424(4) Uani 1 1 d . . .
F33 F 0.6855(3) 0.22320(17) 0.50785(16) 0.0687(7) Uani 1 1 d . . .
C38 C 0.8705(3) 0.0973(2) 0.1260(2) 0.0263(5) Uani 1 1 d . . .
F34 F 0.99324(15) 0.12147(15) 0.21616(15) 0.0374(4) Uani 1 1 d . . .
F35 F 0.84260(17) -0.02518(13) 0.10392(15) 0.0353(4) Uani 1 1 d . . .
F36 F 0.88943(16) 0.13451(14) 0.02277(14) 0.0337(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 B1 C21 117.6(2) . . ?
C11 B1 C31 124.7(2) . . ?
C21 B1 C31 117.0(2) . . ?
C16 C11 C12 116.8(2) . . ?
C16 C11 B1 116.4(2) . . ?
C12 C11 B1 126.7(2) . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 C17 117.5(2) . . ?
C11 C12 C17 120.6(2) . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 C18 120.4(2) . . ?
C15 C14 C18 119.5(2) . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C11 121.7(2) . . ?
C15 C16 H16A 119.1 . . ?
C11 C16 H16A 119.1 . . ?
F12 C17 F11 106.9(2) . . ?
F12 C17 F13 106.0(2) . . ?
F11 C17 F13 105.8(2) . . ?
F12 C17 C12 112.6(2) . . ?
F11 C17 C12 113.3(2) . . ?
F13 C17 C12 111.6(2) . . ?
F14 C18 F16 108.5(2) . . ?
F14 C18 F15 104.6(2) . . ?
F16 C18 F15 104.7(2) . . ?
F14 C18 C14 112.8(2) . . ?
F16 C18 C14 113.5(2) . . ?
F15 C18 C14 112.1(2) . . ?
C26 C21 C22 116.9(2) . . ?
C26 C21 B1 114.8(2) . . ?
C22 C21 B1 128.0(2) . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 C27 118.9(2) . . ?
C21 C22 C27 119.7(2) . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 C28 119.7(2) . . ?
C25 C24 C28 119.9(2) . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C25 C26 C21 122.2(2) . . ?
C25 C26 H26A 118.9 . . ?
C21 C26 H26A 118.9 . . ?
F23 C27 F21 105.2(2) . . ?
F23 C27 F22 107.2(2) . . ?
F21 C27 F22 105.4(2) . . ?
F23 C27 C22 112.7(2) . . ?
F21 C27 C22 112.5(2) . . ?
F22 C27 C22 113.2(2) . . ?
F24 C28 F25 107.1(2) . . ?
F24 C28 F26 106.6(2) . . ?
F25 C28 F26 105.7(2) . . ?
F24 C28 C24 112.9(2) . . ?
F25 C28 C24 112.0(2) . . ?
F26 C28 C24 112.1(2) . . ?
C32 C31 C36 116.6(2) . . ?
C32 C31 B1 128.6(2) . . ?
C36 C31 B1 114.5(2) . . ?
C33 C32 C31 121.8(2) . . ?
C33 C32 C37 115.8(2) . . ?
C31 C32 C37 122.4(2) . . ?
C32 C33 C34 119.9(2) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 C38 119.1(2) . . ?
C33 C34 C38 121.0(2) . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C35 C36 C31 121.8(2) . . ?
C35 C36 H36A 119.1 . . ?
C31 C36 H36A 119.1 . . ?
F33 C37 F32 106.1(2) . . ?
F33 C37 F31 107.3(2) . . ?
F32 C37 F31 105.3(2) . . ?
F33 C37 C32 112.2(2) . . ?
F32 C37 C32 113.4(2) . . ?
F31 C37 C32 112.1(2) . . ?
F34 C38 F35 106.8(2) . . ?
F34 C38 F36 106.9(2) . . ?
F35 C38 F36 106.02(19) . . ?
F34 C38 C34 113.2(2) . . ?
F35 C38 C34 111.6(2) . . ?
F36 C38 C34 111.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C11 1.582(4) . ?
B1 C21 1.582(4) . ?
B1 C31 1.582(4) . ?
C11 C16 1.405(3) . ?
C11 C12 1.412(3) . ?
C12 C13 1.388(3) . ?
C12 C17 1.504(3) . ?
C13 C14 1.388(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.393(3) . ?
C14 C18 1.496(4) . ?
C15 C16 1.392(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 F12 1.335(3) . ?
C17 F11 1.343(3) . ?
C17 F13 1.351(3) . ?
C18 F14 1.314(3) . ?
C18 F16 1.323(3) . ?
C18 F15 1.339(3) . ?
C21 C26 1.396(3) . ?
C21 C22 1.410(3) . ?
C22 C23 1.389(3) . ?
C22 C27 1.498(4) . ?
C23 C24 1.384(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.389(3) . ?
C24 C28 1.505(3) . ?
C25 C26 1.395(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 F23 1.317(3) . ?
C27 F21 1.325(3) . ?
C27 F22 1.325(3) . ?
C28 F24 1.333(3) . ?
C28 F25 1.339(3) . ?
C28 F26 1.346(3) . ?
C31 C32 1.404(3) . ?
C31 C36 1.416(3) . ?
C32 C33 1.386(3) . ?
C32 C37 1.506(3) . ?
C33 C34 1.391(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.389(3) . ?
C34 C38 1.500(3) . ?
C35 C36 1.382(3) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 F33 1.325(3) . ?
C37 F32 1.331(3) . ?
C37 F31 1.332(3) . ?
C38 F34 1.337(3) . ?
C38 F35 1.346(3) . ?
C38 F36 1.351(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21145809
